[1-(2-methylquinoline-4-carbonyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol

• ChemBase编号: 594668
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C25H28N2O3/c1-19-17-22(21-9-5-6-10-23(21)26-19)24(29)27-14-11-25(18-28,12-15-27)13-16-30-20-7-3-2-4-8-20/h2-10,17,28H,11-16,18H2,1H3
• InChIKey: JBBCVKQMWDMMFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-methylquinoline-4-carbonyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• IUPAC传统名: [1-(2-methylquinoline-4-carbonyl)-4-(2-phenoxyethyl)piperidin-4-yl]methanol
• 别名: [1-[(2-methyl-4-quinolinyl)carbonyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.101733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0550501
• LogD (pH = 7.4): 3.0589163
• Log P: 3.058966
• 摩尔折射率: 117.1726 cm^3
• 极化性: 46.453278 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.5
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6